Coupled cluster and DFT calculations of 14N nuclear quadrupole coupling constants
✍ Scribed by Agnieszka Brzyska; Michał Jaszuński
- Book ID
- 112185554
- Publisher
- John Wiley and Sons
- Year
- 2011
- Tongue
- English
- Weight
- 770 KB
- Volume
- 112
- Category
- Article
- ISSN
- 0020-7608
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## Abstract Density functional theory investigation of ^14^N nuclear quadrupole coupling constants (NQCC) for HMX polymorphs was performed. During the calculation of NQCC and asymmetry parameter (__η__) of __β__‐HMX, single molecule model is found to be worse than cluster model. The calculated resu
hIi E&C 5% nuclear quadrupoJ? resonances in imidazole were observed. U&g deuterafed samples, the EQR of the deuterium in P&-C bond and the first unamb~~ous ideu~ication of t.be quadrupole couplkg constants at a bi-coordinate N site were cbtaiaed.